Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37746
Common Name:	Parathion
Systematic Name:	ethyl 4-nitrophenyl ethoxy(sulfanylidene)phosphonite
RefMet Name:	Parathion
Synonyms:	[PubChem Synonyms]
Exact Mass:	291.0330 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H14NO5PS
InChIKey:	LCCNCVORNKJIRZ-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic thiophosphoric acids and derivatives [C0001303]
ClassyFire subclass:	Thiophosphoric acid esters [C0001572]
ClassyFire direct parent:	Phenyl thiophosphates [C0004748]
Massbank MS spectra:	View MS spectra
SMILES:	CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	991
CHEBI ID:	27928
HMDB ID:	HMDB0001355
KEGG ID:	C06604
Chemspider ID:	13844817
MetaCyc ID:	PARATHION
EPA CompTox DB:	DTXCID301100
Plant Metabolite Hub(Pmhub):	MS000000451

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	7
van der Waals Molecular volume:	241.03 Å3 molecule-1
Toplogical Polar Sufrace Area:	70.83 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	4.49
Molar Refractivity:	72.47
Fraction sp3 Carbons:	0.40
sp3 Carbons:	4

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y